Chemical ID: 6594536

CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N2CCCC2
Chemical ID:
6594536
Name [?]:
pyrrolidin-1-ylcarbonylmethyl 4-ethylamino-3-nitro-benzoate
SMILES [?]:
CCNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)N2CCCC2
InChi [?]:
InChI=1/C15H19N3O5/c1-2-16-12-6-5-11(9-13(12)18(21)22)15(20)23-10-14(19)17-7-3-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,6,5,20,23,8,16,7,4,9,17,13,3,19,10,18,14,11,12,15/E:(3,4)(7,8)(21,22)/CRV:18.5/rA:23nCCNCCCCCCN+OO-COOCCONCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s7;d13;s13;s15;s16;d17;s17;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H19N3O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:5.26995
Area:544.581
Solvation:-8.34458
Coulombic:-59.6247
Bond Count [?]
All:24
Single:18
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:321.329
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.26
LogP (Chemaxon):1.61

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Descriptor Annotations

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